Automatic Prediction of Band Gaps of Inorganic Materials Using a Gradient Boosted and Statistical Feature Selection Workflow

Machine learning (ML) methods can train a model to predict material properties by exploiting patterns in materials databases that arise from structure–property relationships. However, the importance of ML-based feature analysis and selection is often neglected when creating such models. Such analysis and selection are especially important when dealing with multifidelity data because they afford a complex feature space. This work shows how a gradient-boosted statistical feature-selection workflow can be used to train predictive models that classify materials by their metallicity and predict their band gap against experimental measurements, as well as computational data that are derived from electronic-structure calculations. These models are fine-tuned via Bayesian optimization, using solely the features that are derived from chemical compositions of the materials data. We test these models against experimental, computational, and a combination of experimental and computational data. We find that the multifidelity modeling option can reduce the number of features required to train a model. The performance of our workflow is benchmarked against state-of-the-art algorithms, the results of which demonstrate that our approach is either comparable to or superior to them. The classification model realized an accuracy score of 0.943, a macro-averaged F1-score of 0.940, area under the curve of the receiver operating characteristic curve of 0.985, and an average precision of 0.977, while the regression model achieved a mean absolute error of 0.246, a root-mean squared error of 0.402, and R² of 0.937. This illustrates the efficacy of our modeling approach and highlights the importance of thorough feature analysis and judicious selection over a “black-box” approach to feature engineering in ML-based modeling.